Changeset 451d7a for molecuilder/src/config.cpp

Timestamp:

Feb 10, 2009, 12:04:37 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

c830e8e

Parents:

e08f45

Message:

Gaussian basis for MPQC input files can now be specified with -B switch

builder.cpp: -B in ParseCommandLineOptions
molecules.hpp: configuration::basis added
config.cpp: SaveMPQC() takes configuration::basis as name

File:

• molecuilder/src/config.cpp (modified) (2 diffs)

molecuilder/src/config.cpp

@@ -23 +23 @@
         configpath[0]='\0';
         configname[0]='\0';
+        basis = "3-21G";
         
         FastParsing = false;
@@ -1135 +1136 @@
         *output << ")" << endl;
         *output << "basis<GaussianBasisSet>: (" << endl;
-        *output << "\tname = \"3-21G\"" << endl;
+        *output << "\tname = \""<< basis << "\"" << endl;
         *output << "\tmolecule = $:molecule" << endl;
         *output << ")" << endl;